3D Mol Similar

1-O-HEXADECYL-SN-GLYCEROL

: Iupac Name：(2S)-3-hexadecoxypropane-1,2-diol; CAS No.: 506-03-6; Molecular Weight：316.526; Modify Date.: 2022-10-26 18:17; Introduction: ChEBI: A 1-n-hexadecyl analogue of an optically active alkylglycerol compound. View more+

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1. Names and Identifiers

: 1.1 Name; 1-O-HEXADECYL-SN-GLYCEROL; 1.2 Synonyms; (2S)-3-(Hexadecyloxy)-1,2-propanediol (2S)-3-Hexadecoxypropane-1,2-diol (S)-(+)-Chimyl alcohol 1,2-Propanediol, 3-(hexadecyloxy)-, (2S)- 1,2-Propanediol, 3-(hexadecyloxy)-, (S)- 1-hexadecylglycerol 1-Hexadecyl-sn-glycerol 1-o-hexadecylglycerol 1-O-HEXADECYL-SN-GLYCEROL 1-O-PALMITOYL-SN-GLYCEROL 3-(hexadecyloxy)-2-propanediol 3-hexadecylglyceryl ether 4-Amino-N-Boc-L-phenylalanine BOC-4-AMINO-L-PHENYLALANINE Boc-4-amino-phenylalanine Boc-D-4-Aminophenylalanine Boc-L-4-aminophenylalanine Chimyl alcohol EINECS 208-026-6 N-Boc-4-aminophenylalanine Nikkol Chimyl Alcohol 100 p-amino-N-Boc-phenylalanine Testriol α-Chimyl alcohol; View all

1.3 CAS No.: 506-03-6

1.4 CID: 10448487

1.5 EINECS(EC#): 208-026-6

1.6 Molecular Formula: C19H40O3 (isomer)

1.7 Inchi: InChI=1S/C19H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-19(21)17-20/h19-21H,2-18H2,1H3/t19-/m0/s1

1.8 InChIkey: OOWQBDFWEXAXPB-IBGZPJMESA-N

1.9 Canonical Smiles: CCCCCCCCCCCCCCCCOCC(CO)O

1.10 Isomers Smiles: CCCCCCCCCCCCCCCCOC[C@H](CO)O

2. Properties

2.1 Density: 0.92

2.1 Melting point: 64°

2.1 Boiling point: 445.2°Cat760mmHg

2.1 Refractive index: 1.463

2.1 Flash Point: 223°C

2.1 Precise Quality: 316.29800

2.1 PSA: 49.69000

2.1 logP: 4.83750

2.1 pKa: 13.68±0.20(Predicted)

2.2 StorageTemp: -15°C

3. Use and Manufacturing

3.1 Definition: ChEBI: A 1-n-hexadecyl analogue of an optically active alkylglycerol compound.

3.2 Purification Methods: Recrystallise it from hexane. [Beilstein 1 III 2322.] 1-O-HEXADECYL-SN-GLYCEROLSupplier

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

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5. Synthesis Route

506-03-6Total: 20 Synthesis Route

112-82-3 171 Suppliers

506-03-6 11 Suppliers

Literatures:
Halldorsson, Arnar; Thordarson, Pall; Kristinsson, Bjorn; Magnusson, Carlos D.; Haraldsson, Gudmundur G. Tetrahedron Asymmetry, 2004 , vol. 15, # 18 p. 2893 - 2899
Yield: ~%

544-77-4 32 Suppliers

506-03-6 11 Suppliers

Literatures:
Yashunsky, Dmitry V.; Borodkin, Vladimir S.; Ferguson, Michael A. J.; Nikolaev, Andrei V. Angewandte Chemie - International Edition, 2006 , vol. 45, # 3 p. 468 - 474
Yield: ~%

6145-69-3 13 Suppliers

506-03-6 11 Suppliers

Literatures:
Halldorsson, Arnar; Thordarson, Pall; Kristinsson, Bjorn; Magnusson, Carlos D.; Haraldsson, Gudmundur G. Tetrahedron Asymmetry, 2004 , vol. 15, # 18 p. 2893 - 2899
Yield: ~%

View all

6. Computational chemical data

Molecular Weight: 316.526g/mol
Molecular Formula: C₁₉H₄₀O₃
Compound Is Canonicalized: True
XLogP3-AA: 6.5
Exact Mass: 316.29774513
Monoisotopic Mass: 316.29774513
Complexity: 197
Rotatable Bond Count: 18
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 49.7
Heavy Atom Count: 22
Defined Atom Stereocenter Count: 1
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAABgAAAAAAAAAAAAAAAAAAAAAAAAABEAIAAAACQAAFAAADAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==